ChemSpider 2D Image | (4Z)-5-Methyl-2-phenyl-4-(1,3-thiazol-2-ylhydrazono)-2,4-dihydro-3H-pyrazol-3-one | C13H11N5OS

(4Z)-5-Methyl-2-phenyl-4-(1,3-thiazol-2-ylhydrazono)-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC13H11N5OS
  • Average mass285.324 Da
  • Monoisotopic mass285.068420 Da
  • ChemSpider ID4496897

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4Z)-5-Methyl-2-phenyl-4-(1,3-thiazol-2-ylhydrazono)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4Z)-5-Methyl-2-phenyl-4-(1,3-thiazol-2-ylhydrazono)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-5-Méthyl-2-phényl-4-(1,3-thiazol-2-ylhydrazono)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1H-Pyrazole-4,5-dione, 3-methyl-1-phenyl-, 4-[2-(2-thiazolyl)hydrazone], (4Z)- [ACD/Index Name]
(4Z)-3-methyl-1-phenyl-1H-pyrazole-4,5-dione 4-(1,3-thiazol-2-ylhydrazone)
(4Z)-5-methyl-2-phenyl-4-(1,3-thiazol-2-ylhydrazinylidene)pyrazol-3-one
(4Z)-5-methyl-2-phenyl-4-[2-(1,3-thiazol-2-yl)hydrazinylidene]-2,4-dihydro-3H-pyrazol-3-one
122706-27-8 [RN]
1H-pyrazole-4,5-dione, 3-methyl-1-phenyl-, 4-(2-thiazolylhydrazone), (4Z)-
3-methyl-1-phenyl-1H-pyrazole-4,5-dione 4-(1,3-thiazol-2-ylhydrazone)
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00443521 [DBID]
BIM-0021563.P001 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 424.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.5±24.0 °C
    Index of Refraction: 1.740
    Molar Refractivity: 79.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.05
    ACD/KOC (pH 5.5): 154.66
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.75
    ACD/KOC (pH 7.4): 148.90
    Polar Surface Area: 98 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 62.0±7.0 dyne/cm
    Molar Volume: 196.9±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-009  (Modified Grain method)
    Subcooled liquid VP: 2.3E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  50.9
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.978 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.736E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -11.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7398
   Biowin2 (Non-Linear Model)     :   0.6805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0788
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3067
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.07E-005 Pa (2.3E-007 mm Hg)
  Log Koa (Koawin est  ): 14.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  52.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2125 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.666E+004
      Log Koc:  4.222 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.525 (BCF = 33.48)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.117E+010  hours   (4.656E+008 days)
    Half-Life from Model Lake : 1.219E+011  hours   (5.08E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.12e-006       5.94         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement